# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:25:47 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 FSS  FSS  3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one  ligand  60  34  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FSS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 FSS  N3    N   N     0  -0.510   0.2832   1.0809  -1.0800
 FSS  C4    C   CR6   0   0.593  -0.7255   0.7240  -0.2746
 FSS  C6    C   CR16  0  -0.040   0.5540  -0.6685   0.9484
 FSS  C7    C   CR66  0  -0.120   1.6540  -0.4101   0.1663
 FSS  C8    C   CR66  0   0.561   1.4516   0.5206  -0.8574
 FSS  C10   C   CR6   0   0.729   3.8191   0.6684  -1.2690
 FSS  C15   C   CR6   0  -0.095   5.8434   0.1926   1.3167
 FSS  C17   C   CR16  0  -0.266   7.9337  -0.9292   1.0441
 FSS  C22   C   CR6   0   0.328  -3.1724   1.1035   0.0019
 FSS  C24   C   CR16  0  -0.351  -4.6620   0.6914   1.8518
 FSS  C26   C   CR16  0  -0.345  -5.5767   1.0891  -0.3238
 FSS  N38   N   NH1   0  -0.759  -1.9126   1.3079  -0.5739
 FSS  C23   C   CR16  0  -0.280  -3.3777   0.8430   1.3570
 FSS  C25   C   CR6   0   0.386  -5.7793   0.8184   1.0273
 FSS  O28   O   O2    0  -0.490  -6.9840   0.7012   1.6247
 FSS  C29   C   CH2   0  -0.081  -8.1476   0.5342   0.8183
 FSS  N30   N   NT    0  -0.416  -8.1280  -0.6745   0.0674
 FSS  C32   C   CH2   0  -0.286  -8.7076  -1.8243   0.7433
 FSS  C33   C   CH3   0  -0.666  -7.9887  -2.2200   2.0224
 FSS  C31   C   CH2   0  -0.301  -8.5182  -0.5788  -1.3313
 FSS  C34   C   CH3   0  -0.656  -7.7173  -1.5183  -2.2189
 FSS  C27   C   CR16  0  -0.327  -4.2890   1.2244  -0.8205
 FSS  N5    N   N     0  -0.474  -0.6396  -0.1167   0.7484
 FSS  N9    N   NR6   0  -0.599   2.5078   0.8803  -1.6669
 FSS  C37   C   CH3   0  -0.527   2.2722   1.7627  -2.8001
 FSS  O34   O   O     0  -0.483   4.7469   1.2372  -1.8091
 FSS  N11   N   NR6   0  -0.602   4.0080  -0.1896  -0.2272
 FSS  C14   C   CR6   0   0.477   5.3338  -0.4262   0.1788
 FSS  C16   C   CR16  0  -0.219   7.1344  -0.0500   1.7573
 FSS  C18   C   CR16  0  -0.223   7.4551  -1.5662  -0.0908
 FSS  C19   C   CR6   0  -0.085   6.1605  -1.3106  -0.5097
 FSS  CL35  CL  CL    0  -0.094   5.5454  -2.1007  -1.9136
 FSS  C12   C   C     0  -0.308   2.9778  -1.0769   0.2957
 FSS  H6    H   HCR6  0   0.272   0.6281  -1.3668   1.7761
 FSS  H17   H   HCR6  0   0.285   8.9439  -1.1228   1.3774
 FSS  H24   H   HCR6  0   0.259  -4.8032   0.4863   2.9059
 FSS  H26   H   HCR6  0   0.270  -6.3982   1.1989  -1.0166
 FSS  HN38  H   HNH1  0   0.404  -1.8989   1.8484  -1.4252
 FSS  H23   H   HCR6  0   0.267  -2.5406   0.7532   2.0317
 FSS  H29   H   HCH2  0   0.237  -8.9653   0.5767   1.5459
 FSS  H29A  H   HCH2  0   0.235  -8.2602   1.3916   0.1475
 FSS  H32   H   HCH2  0   0.201  -9.7750  -1.6559   0.9592
 FSS  H32A  H   HCH2  0   0.231  -8.6671  -2.6688   0.0534
 FSS  H33   H   HCH3  0   0.226  -8.4271  -3.1370   2.4173
 FSS  H33A  H   HCH3  0   0.222  -6.9302  -2.4014   1.8352
 FSS  H33B  H   HCH3  0   0.226  -8.0675  -1.4601   2.7989
 FSS  H31   H   HCH2  0   0.213  -9.5935  -0.7679  -1.4635
 FSS  H31A  H   HCH2  0   0.233  -8.3524   0.4455  -1.6711
 FSS  H34   H   HCH3  0   0.222  -6.6498  -1.3208  -2.1151
 FSS  H34A  H   HCH3  0   0.224  -7.8922  -2.5664  -1.9726
 FSS  H34B  H   HCH3  0   0.225  -7.9909  -1.3805  -3.2655
 FSS  H27   H   HCR6  0   0.267  -4.1571   1.4240  -1.8774
 FSS  H37   H   HCH3  0   0.248   2.1892   2.8049  -2.4918
 FSS  H37A  H   HCH3  0   0.261   3.0896   1.6651  -3.5054
 FSS  H37B  H   HCH3  0   0.257   1.3495   1.4709  -3.2907
 FSS  H16   H   HCR6  0   0.291   7.5108   0.4436   2.6422
 FSS  H18   H   HCR6  0   0.292   8.0809  -2.2541  -0.6416
 FSS  H12   H   H     0   0.279   3.2012  -1.2892   1.3417
 FSS  H12A  H   H     0   0.269   2.9942  -2.0319  -0.2408
 FSS  CL36  CL  CL    0  -0.087   4.8300   1.2801   2.1896

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 FSS  C4    N3    aromatic  1.339  0.020  1.339
 FSS  C8    N3    aromatic  1.315  0.020  1.315
 FSS  N5    C4    aromatic  1.327  0.020  1.327
 FSS  C4    N38   single    1.356  0.020  1.356
 FSS  C6    N5    aromatic  1.330  0.020  1.330
 FSS  C6    C7    aromatic  1.374  0.020  1.374
 FSS  C6    H6    single    0.930  0.020  1.080
 FSS  C12   C7    single    1.488  0.020  1.488
 FSS  C7    C8    aromatic  1.398  0.020  1.398
 FSS  C8    N9    single    1.378  0.020  1.378
 FSS  N11   C10   single    1.363  0.020  1.363
 FSS  C10   N9    single    1.387  0.020  1.387
 FSS  C10   O34   double    1.215  0.020  1.215
 FSS  C14   C15   aromatic  1.392  0.020  1.392
 FSS  C16   C15   aromatic  1.385  0.020  1.385
 FSS  C15   CL36  single    1.724  0.020  1.724
 FSS  C18   C17   aromatic  1.387  0.020  1.387
 FSS  C17   C16   aromatic  1.386  0.020  1.386
 FSS  C17   H17   single    0.930  0.020  1.080
 FSS  N38   C22   single    1.400  0.020  1.400
 FSS  C23   C22   aromatic  1.395  0.020  1.395
 FSS  C22   C27   aromatic  1.392  0.020  1.392
 FSS  C23   C24   aromatic  1.385  0.020  1.385
 FSS  C24   C25   aromatic  1.394  0.020  1.394
 FSS  C24   H24   single    0.930  0.020  1.080
 FSS  C27   C26   aromatic  1.387  0.020  1.387
 FSS  C25   C26   aromatic  1.393  0.020  1.393
 FSS  C26   H26   single    0.930  0.020  1.080
 FSS  N38   HN38  single    0.860  0.020  1.020
 FSS  C23   H23   single    0.930  0.020  1.080
 FSS  C25   O28   single    1.350  0.020  1.350
 FSS  O28   C29   single    1.426  0.020  1.426
 FSS  C29   N30   single    1.423  0.020  1.423
 FSS  C29   H29   single    0.970  0.020  1.090
 FSS  C29   H29A  single    0.970  0.020  1.090
 FSS  N30   C31   single    1.455  0.020  1.455
 FSS  N30   C32   single    1.454  0.020  1.454
 FSS  C32   C33   single    1.520  0.020  1.520
 FSS  C32   H32   single    0.970  0.020  1.090
 FSS  C32   H32A  single    0.970  0.020  1.090
 FSS  C33   H33   single    0.970  0.020  1.090
 FSS  C33   H33A  single    0.970  0.020  1.090
 FSS  C33   H33B  single    0.970  0.020  1.090
 FSS  C34   C31   single    1.521  0.020  1.521
 FSS  C31   H31   single    0.970  0.020  1.090
 FSS  C31   H31A  single    0.970  0.020  1.090
 FSS  C34   H34   single    0.970  0.020  1.090
 FSS  C34   H34A  single    0.970  0.020  1.090
 FSS  C34   H34B  single    0.970  0.020  1.090
 FSS  C27   H27   single    0.930  0.020  1.080
 FSS  N9    C37   single    1.455  0.020  1.455
 FSS  C37   H37   single    0.970  0.020  1.090
 FSS  C37   H37A  single    0.970  0.020  1.090
 FSS  C37   H37B  single    0.970  0.020  1.090
 FSS  C12   N11   single    1.457  0.020  1.457
 FSS  C14   N11   single    1.407  0.020  1.407
 FSS  C19   C14   aromatic  1.393  0.020  1.393
 FSS  C16   H16   single    0.930  0.020  1.080
 FSS  C18   C19   aromatic  1.384  0.020  1.384
 FSS  C18   H18   single    0.930  0.020  1.080
 FSS  CL35  C19   single    1.724  0.020  1.724
 FSS  C12   H12   single    0.970  0.020  1.090
 FSS  C12   H12A  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FSS  C8    N3   C4    117.00  3.000
 FSS  N5    C4   N38   119.97  3.000
 FSS  N38   C4   N3    114.32  3.000
 FSS  N5    C4   N3    125.71  3.000
 FSS  H6    C6   N5    116.28  3.000
 FSS  H6    C6   C7    120.02  3.000
 FSS  N5    C6   C7    123.69  3.000
 FSS  C12   C7   C8    119.39  3.000
 FSS  C8    C7   C6    115.21  3.000
 FSS  C12   C7   C6    125.34  3.000
 FSS  N9    C8   C7    119.52  3.000
 FSS  N9    C8   N3    118.05  3.000
 FSS  C7    C8   N3    122.43  3.000
 FSS  N11   C10  O34   121.92  3.000
 FSS  O34   C10  N9    121.54  3.000
 FSS  N11   C10  N9    116.53  3.000
 FSS  C16   C15  CL36  119.82  3.000
 FSS  CL36  C15  C14   118.63  3.000
 FSS  C16   C15  C14   121.55  3.000
 FSS  H17   C17  C18   119.51  3.000
 FSS  H17   C17  C16   119.59  3.000
 FSS  C18   C17  C16   120.90  3.000
 FSS  C27   C22  C23   118.16  3.000
 FSS  C27   C22  N38   117.78  3.000
 FSS  C23   C22  N38   124.00  3.000
 FSS  H24   C24  C25   119.23  3.000
 FSS  H24   C24  C23   119.30  3.000
 FSS  C25   C24  C23   121.47  3.000
 FSS  H26   C26  C27   117.81  3.000
 FSS  H26   C26  C25   122.09  3.000
 FSS  C27   C26  C25   120.10  3.000
 FSS  HN38  N38  C22   115.95  3.000
 FSS  HN38  N38  C4    113.90  3.000
 FSS  C22   N38  C4    129.33  3.000
 FSS  H23   C23  C24   119.15  3.000
 FSS  H23   C23  C22   120.58  3.000
 FSS  C24   C23  C22   120.27  3.000
 FSS  O28   C25  C26   125.18  3.000
 FSS  O28   C25  C24   116.46  3.000
 FSS  C26   C25  C24   118.34  3.000
 FSS  C29   O28  C25   119.23  3.000
 FSS  H29A  C29  H29   107.46  3.000
 FSS  H29A  C29  N30   110.08  3.000
 FSS  H29   C29  N30   113.19  3.000
 FSS  H29A  C29  O28   109.81  3.000
 FSS  H29   C29  O28   103.24  3.000
 FSS  N30   C29  O28   112.75  3.000
 FSS  C31   N30  C32   113.07  3.000
 FSS  C32   N30  C29   114.89  3.000
 FSS  C31   N30  C29   116.59  3.000
 FSS  H32A  C32  H32   106.14  3.000
 FSS  H32A  C32  C33   108.24  3.000
 FSS  H32   C32  C33   109.46  3.000
 FSS  H32A  C32  N30   107.66  3.000
 FSS  H32   C32  N30   110.87  3.000
 FSS  C33   C32  N30   114.11  3.000
 FSS  H33B  C33  H33A  107.98  3.000
 FSS  H33B  C33  H33   107.42  3.000
 FSS  H33A  C33  H33   108.21  3.000
 FSS  H33B  C33  C32   112.59  3.000
 FSS  H33A  C33  C32   110.99  3.000
 FSS  H33   C33  C32   109.49  3.000
 FSS  H31A  C31  H31   105.81  3.000
 FSS  H31A  C31  C34   108.54  3.000
 FSS  H31   C31  C34   109.79  3.000
 FSS  H31A  C31  N30   108.66  3.000
 FSS  H31   C31  N30   111.50  3.000
 FSS  C34   C31  N30   112.29  3.000
 FSS  H34B  C34  H34A  107.33  3.000
 FSS  H34B  C34  H34   108.30  3.000
 FSS  H34A  C34  H34   108.03  3.000
 FSS  H34B  C34  C31   110.49  3.000
 FSS  H34A  C34  C31   112.17  3.000
 FSS  H34   C34  C31   110.37  3.000
 FSS  H27   C27  C26   118.70  3.000
 FSS  H27   C27  C22   119.64  3.000
 FSS  C26   C27  C22   121.65  3.000
 FSS  C6    N5   C4    115.90  3.000
 FSS  C37   N9   C10   117.98  3.000
 FSS  C37   N9   C8    119.44  3.000
 FSS  C10   N9   C8    121.07  3.000
 FSS  H37B  C37  H37A  108.84  3.000
 FSS  H37B  C37  H37   108.68  3.000
 FSS  H37A  C37  H37   109.12  3.000
 FSS  H37B  C37  N9    109.06  3.000
 FSS  H37A  C37  N9    109.26  3.000
 FSS  H37   C37  N9    111.82  3.000
 FSS  C12   N11  C14   117.42  3.000
 FSS  C14   N11  C10   117.21  3.000
 FSS  C12   N11  C10   124.05  3.000
 FSS  C19   C14  N11   121.57  3.000
 FSS  C19   C14  C15   117.98  3.000
 FSS  N11   C14  C15   120.42  3.000
 FSS  H16   C16  C17   120.68  3.000
 FSS  H16   C16  C15   120.32  3.000
 FSS  C17   C16  C15   119.00  3.000
 FSS  H18   C18  C19   120.31  3.000
 FSS  H18   C18  C17   120.64  3.000
 FSS  C19   C18  C17   119.05  3.000
 FSS  CL35  C19  C18   119.69  3.000
 FSS  CL35  C19  C14   118.80  3.000
 FSS  C18   C19  C14   121.51  3.000
 FSS  H12A  C12  H12   107.28  3.000
 FSS  H12A  C12  N11   110.15  3.000
 FSS  H12   C12  N11   108.54  3.000
 FSS  H12A  C12  C7    111.19  3.000
 FSS  H12   C12  C7    110.67  3.000
 FSS  N11   C12  C7    108.97  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FSS  CONST_01  C6    N5   C4   N3       0.00   0.0  0
 FSS  CONST_02  C6    C7   C8   N3       0.00   0.0  0
 FSS  CONST_03  C7    C8   N3   C4       0.00   0.0  0
 FSS  CONST_04  C7    C6   N5   C4       0.00   0.0  0
 FSS  CONST_05  N5    C4   N3   C8       0.00   0.0  0
 FSS  CONST_06  N5    C6   C7   C8       0.00   0.0  0
 FSS  CONST_07  C18   C19  C14  C15      0.00   0.0  0
 FSS  CONST_08  C18   C17  C16  C15      0.00   0.0  0
 FSS  CONST_09  C14   C19  C18  C17      0.00   0.0  0
 FSS  CONST_10  C14   C15  C16  C17      0.00   0.0  0
 FSS  CONST_11  C25   C24  C23  C22      0.00   0.0  0
 FSS  CONST_12  C25   C26  C27  C22      0.00   0.0  0
 FSS  CONST_13  C27   C22  C23  C24      0.00   0.0  0
 FSS  CONST_14  C27   C26  C25  C24      0.00   0.0  0
 FSS  CONST_15  C23   C22  C27  C26      0.00   0.0  0
 FSS  CONST_16  C23   C24  C25  C26      0.00   0.0  0
 FSS  CONST_17  C19   C14  C15  C16      0.00   0.0  0
 FSS  CONST_18  C19   C18  C17  C16      0.00   0.0  0
 FSS  CONST_19  C16   C15  C14  N11    180.00   0.0  0
 FSS  CONST_20  C18   C19  C14  N11    180.00   0.0  0
 FSS  CONST_22  C12   N11  C10  N9       0.00   0.0  0
 FSS  CONST_23  C14   N11  C10  N9     180.00   0.0  0
 FSS  CONST_24  N38   C4   N5   C6     180.00   0.0  0
 FSS  CONST_25  N38   C4   N3   C8     180.00   0.0  0
 FSS  CONST_26  CL35  C19  C14  C15    180.00   0.0  0
 FSS  CONST_27  CL35  C19  C18  C17    180.00   0.0  0
 FSS  CONST_28  CL36  C15  C16  C17    180.00   0.0  0
 FSS  CONST_29  N38   C22  C23  C24    180.00   0.0  0
 FSS  CONST_30  N38   C22  C27  C26    180.00   0.0  0
 FSS  CONST_31  O28   C25  C24  C23    180.00   0.0  0
 FSS  CONST_32  C27   C26  C25  O28    180.00   0.0  0
 FSS  CONST_33  CL36  C15  C14  N11      0.00   0.0  0
 FSS  CONST_34  CL35  C19  C14  N11      0.00   0.0  0
 FSS  CONST_35  C19   C14  C15  CL36   180.00   0.0  0
 FSS  CONST_37  N11   C10  N9   C37    180.00   0.0  0
 FSS  CONST_38  C12   N11  C10  O34    180.00   0.0  0
 FSS  CONST_39  C14   N11  C10  O34      0.00   0.0  0
 FSS  CONST_40  H6    C6   N5   C4     180.00   0.0  0
 FSS  CONST_41  H17   C17  C16  C15    180.00   0.0  0
 FSS  CONST_42  H24   C24  C23  C22    180.00   0.0  0
 FSS  CONST_43  H26   C26  C27  C22    180.00   0.0  0
 FSS  CONST_44  H27   C27  C22  C23    180.00   0.0  0
 FSS  CONST_45  H23   C23  C24  C25    180.00   0.0  0
 FSS  CONST_46  H16   C16  C15  C14    180.00   0.0  0
 FSS  CONST_47  H18   C18  C19  C14    180.00   0.0  0
 FSS  CONST_48  O34   C10  N9   C37      0.00   0.0  0
 FSS  Var_01    C15   C14  N11  C10    102.37  30.0  2
 FSS  Var_02    C22   N38  C4   N3     175.78  30.0  2
 FSS  Var_03    C23   C22  N38  C4      35.77  30.0  2
 FSS  Var_04    H12   C12  C7   C6     -35.33  30.0  1
 FSS  Var_05    H37   C37  N9   C8      78.76  30.0  3
 FSS  Var_06    N30   C29  O28  C25     63.36  30.0  3
 FSS  Var_07    C31   N30  C29  O28   -134.87  30.0  3
 FSS  Var_08    C34   C31  N30  C29    144.11  30.0  3
 FSS  Var_09    C33   C32  N30  C29    -62.03  30.0  3
 FSS  Var_10    H34   C34  C31  N30    -56.87  30.0  3
 FSS  Var_11    H33   C33  C32  N30   -174.99  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FSS  plan-1  C22   0.020
 FSS  plan-1  C24   0.020
 FSS  plan-1  C26   0.020
 FSS  plan-1  N38   0.020
 FSS  plan-1  C23   0.020
 FSS  plan-1  C25   0.020
 FSS  plan-1  O28   0.020
 FSS  plan-1  C27   0.020
 FSS  plan-1  H24   0.020
 FSS  plan-1  H26   0.020
 FSS  plan-1  H23   0.020
 FSS  plan-1  H27   0.020
 FSS  plan-2  C15   0.020
 FSS  plan-2  C17   0.020
 FSS  plan-2  N11   0.020
 FSS  plan-2  C14   0.020
 FSS  plan-2  C16   0.020
 FSS  plan-2  C18   0.020
 FSS  plan-2  C19   0.020
 FSS  plan-2  CL35  0.020
 FSS  plan-2  H17   0.020
 FSS  plan-2  H16   0.020
 FSS  plan-2  H18   0.020
 FSS  plan-2  CL36  0.020
 FSS  plan-3  N3    0.020
 FSS  plan-3  C4    0.020
 FSS  plan-3  C6    0.020
 FSS  plan-3  C7    0.020
 FSS  plan-3  C8    0.020
 FSS  plan-3  C10   0.020
 FSS  plan-3  N38   0.020
 FSS  plan-3  N5    0.020
 FSS  plan-3  N9    0.020
 FSS  plan-3  C37   0.020
 FSS  plan-3  O34   0.020
 FSS  plan-3  N11   0.020
 FSS  plan-3  C14   0.020
 FSS  plan-3  C12   0.020
 FSS  plan-3  H6    0.020

